Skip to main content
SpringerLink
Log in
Book cover

Energy Technology 2015 pp 317–323Cite as

Modelling the Structure and Vibrational Properties of Layered Double Hydroxides

  • Chapter

Abstract

A model structure is proposed for the layered double hydroxide [Mg2Al(OH)6]+ · Cl− (Mg/Al ratio R = 2). The structural parameters of this model have been optimized by DFT calculations and both PXRD and vibrational spectra have been simulated. The comparison with experimental data confirms the validity of the model. Thanks to the synergy between experiment and theory it is now possible to analyze in detail the vibrational signals and understand the interactions between the different components of this material.

This is a preview of subscription content, log in via an institution.

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   149.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Hardcover Book
USD   109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. V. Rives, Layered Double Hydroxides: Present and Future (Nova Publishers, 2001).

    Google Scholar 

  2. X. Duan and D. G. Evans, Layered Double Hydroxides (Springer Science & Business Media, 2006).

    Book  Google Scholar 

  3. G. R. Williams and D. O’Hare, J. Mater. Chem. 16, 3065 (2006).

    Article  Google Scholar 

  4. B. Grégoire, C. Ruby, and C. Carteret, Cryst. Growth Des. 12, 4324 (2012).

    Article  Google Scholar 

  5. N. Iyi, H. Yamada, and T. Sasaki, Appl. Clay Sci. 54, 132 (2011).

    Article  Google Scholar 

  6. R. Dovesi, R. Orlando, A. Erba, C. M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M. Ferrabone, M. De La Pierre, P. D’Arco, Y. Noël, M. Causa, M. Rérat, and B. Kirtman, Int. J. Quantum Chem. 114, 1287 (2014).

    Article  Google Scholar 

  7. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, P. D’Arco, M. Llunell, M. Causà, and Y. Noël, CRYSTAL14 User’s Manual (2014).

    Google Scholar 

  8. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

    Article  Google Scholar 

  9. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).

    Article  Google Scholar 

  10. M. De La Pierre, C. Carteret, L. Maschio, E. André, R. Orlando, and R. Dovesi, J. Chem. Phys. 140, 164509 (2014).

    Article  Google Scholar 

  11. S. Grimme, J. Comput. Chem. 25, 1463 (2004).

    Article  Google Scholar 

  12. S. Grimme, J. Comput. Chem. 27, 1787 (2006).

    Article  Google Scholar 

  13. P. Ugliengo, C. M. Zicovich-Wilson, S. Tosoni, and B. Civalleri, J. Mater. Chem. 19, 2564 (2009).

    Article  Google Scholar 

  14. T. Nagai, T. Hattori, and T. Yamanaka, Am. Mineral. 85, 760 (2000).

    Article  Google Scholar 

  15. D. G. Costa, A. B. Rocha, R. Diniz, W. F. Souza, S. S. X. Chiaro, and A. A. Leitão, J. Phys. Chem. C 114, 14133 (2010).

    Article  Google Scholar 

  16. A. S. Bookin and V. A. Drits, Clays Clay Miner. 41, 551 (1993).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratoire de Chimie Physique et Microbiologie pour l’Environnement (LCPME) UMR7564 CNRS, Lorraine University, 405 rue de Vandoeuvre, Villers-lès-Nancy, 54602, France

    Erwan Andre, Jean Fahel & Cedric Carteret

Authors
  1. Erwan Andre
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jean Fahel
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Cedric Carteret
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. School of Materials and Metallurgy, Northeastern University, USA

    Cong Wang (professor) (professor)

  2. Group Lead in the Advanced Process & Decision Systems, Department at the Idaho National Laboratory (INL), Idaho, USA

    Donna P. Guillen (Distinguished) (Distinguished)

  3. Department of Materials Science and Engineering, Cornell University, USA

    Li Li (Senior Research Associate) (Senior Research Associate)

  4. TMS Extraction and Processing, USA

    Cynthia K. Belt (Vice-Chair) (Vice-Chair)

  5. MIT Concrete Sustainability Hub, USA

    Randolph Kirchain (co-director) (co-director)

  6. Argonne National Laboratory, Iowa State University, USA

    Jeffrey S. Spangenberger (senior engineering specialist) (senior engineering specialist)

  7. College of Engineering at Lamar, University in Beaumont, Texas, USA

    Andrew Jewel Gomes (Associate Professor) (Associate Professor)

  8. Rolls Royce LG Fuel Cell Systems, Inc., Ohio, USA

    Amit Pandey (working as a development lead in reliability) (working as a development lead in reliability)

  9. University of California Berkeley in the department of Nuclear Engineering, USA

    Peter Hosemann (Associate Professor) (Associate Professor)

Rights and permissions

Reprints and permissions

Copyright information

© 2015 TMS (The Minerals, Metals & Materials Society)

About this chapter

Cite this chapter

Andre, E., Fahel, J., Carteret, C. (2015). Modelling the Structure and Vibrational Properties of Layered Double Hydroxides. In: Jha, A., et al. Energy Technology 2015. Springer, Cham. https://doi.org/10.1007/978-3-319-48220-0_35

Download citation

Publish with us

Policies and ethics

Search

Navigation